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CHEMBRIDGE-ZINC00239706

 MMsINC code: MMs00597541
Type: Neutral
Formula: C16H14N2O2
SMILES:   O(C)c1cc(O)c(cc1)-c1[nH]ncc1-c1ccccc1
InChI:   InChI=1/C16H14N2O2/c1-20-12-7-8-13(15(19)9-12)16-14(10-17-18-16)11-5-3-2-4-6-11/h2-10,19H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.33091  SlogP: 3.4579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142243  Sterimol/B1: 3.28817  Sterimol/B2: 4.21465  Sterimol/B3: 4.29148
  Sterimol/B4: 6.48872  Sterimol/L: 13.2904 
 
 Surface and Volume Properties
  Accessible surface: 483.109  Positive charged surface: 321.8  Negative charged surface: 161.309  Volume: 259
  Hydrophobic surface: 385.417  Hydrophilic surface: 97.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.